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概要配置情報関連するPDBエントリー

R3M

概要
表記:2-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
組成式:C43 H57 N5 O11
電荷:0
化学式量:819.94 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-[2-(2-{4-[(alpha-D-mannopyranosyloxy)methyl]-1H-1,2,3-triazol-1-yl}ethoxy)ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
OpenEye OEToolkits1.9.22-[2-[2-[4-[[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]ethoxy]ethoxy]ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01O=C(OCCOCCOCCn1nnc(c1)COC2OC(C(O)C(O)C2O)CO)c3ccccc3C5c6ccc(N(CC)CC)cc6Oc4cc(N(CC)CC)ccc45
InChIInChI1.03InChI=1S/C43H57N5O11/c1-5-46(6-2)29-13-15-33-35(23-29)58-36-24-30(47(7-3)8-4)14-16-34(36)38(33)31-11-9-10-12-32(31)42(53)56-22-21-55-20-19-54-18-17-48-25-28(44-45-48)27-57-43-41(52)40(51)39(50)37(26-49)59-43/h9-16,23-25,37-41,43,49-52H,5-8,17-22,26-27H2,1-4H3/t37-,39-,40+,41+,43+/m1/s1
InChIKeyInChI1.03LPSYXQPVOZLKRL-VWIMFXPFSA-N
SMILES_CANONICALCACTVS3.385CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn5
SMILESCACTVS3.385CCN(CC)c1ccc2C(c3ccc(cc3Oc2c1)N(CC)CC)c4ccccc4C(=O)OCCOCCOCCn5cc(CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)nn5
SMILES_CANONICALOpenEye OEToolkits1.9.2CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)N(CC)CC
SMILESOpenEye OEToolkits1.9.2CCN(CC)c1ccc2c(c1)Oc3cc(ccc3C2c4ccccc4C(=O)OCCOCCOCCn5cc(nn5)COC6C(C(C(C(O6)CO)O)O)O)N(CC)CC

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件を2024-09-11に公開中

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